ndtset 6 ixc 11 #First dataset : SCF iscf1 7 nstep1 200 # Maximal number of SCF cycles nband1 32 kptopt1 1 prtden1 1 getden1 0 getwfk1 0 #Second dataset : High number of bands iscf2 -2 nstep2 100 kptopt2 1 getwfk2 1 getden2 1 #Third dataset : NSC run with points in the full BZ iscf3 -2 nstep3 100 # Maximal number of SCF cycles getwfk3 2 getden3 1 # Usual file handling data #Forth dataset : X Direction iscf4 -3 nstep4 1 nline4 0 prtwf4 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements. nqpt4 1 rfdir4 1 0 0 rfelfd4 2 getwfk4 3 #Fifth dataset : Y Direction iscf5 -3 nstep5 1 nline5 0 prtwf5 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements. nqpt5 1 rfdir5 0 1 0 rfelfd5 2 getwfk5 3 #Sixth dataset : Z Direction iscf6 -3 nstep6 1 nline6 0 prtwf6 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements. nqpt6 1 rfdir6 0 0 1 rfelfd6 2 getwfk6 3 #Data common to 2-6 nband 150 #Data common to 3-6 kptopt 3 #Data common to all datasets acell 10.270487452231300 10.270487452231300 10.270487452231300 Bohr rprim 0.571002763849827 0.000000000000000 0.820948137019543 -0.285501381924913 0.494502899125078 0.820948137019543 -0.285501381924913 -0.494502899125079 0.820948137019544 #nsym 0 # Automatic detection of symetries #Definition of the atom types and pseudopotentials ntypat 3 # There is three types of atom znucl 13 83 8 # Atomic number of the possible type(s) of atom. Here carbon. #Definition of the atoms natom 10 # There are ten atoms typat 1 1 2 2 3 3 3 3 3 3 xred # Location of the atoms 0.222476236182265 0.222476236182265 0.222476236182265 0.722476236182265 0.722476236182264 0.722476236182265 0.000000000061215 0.000000000061215 0.000000000061215 0.500000000061216 0.500000000061216 0.500000000061215 0.515260386572961 0.415454756715846 0.946350884501211 0.415454756715846 0.946350884501212 0.515260386572960 0.946350884501211 0.515260386572961 0.415454756715845 0.446350884501211 0.915454756715845 0.015260386572961 0.915454756715846 0.015260386572961 0.446350884501212 0.015260386572961 0.446350884501211 0.915454756715845 #Numerical parameters of the calculation : planewave basis set and k point grid ecut 38.0 # Maximal plane-wave kinetic energy cut-off, in Hartree #ecutsm 0.5 # Introduce a smooth PW cutoff within an 0.5 Ha region ngkpt 8 8 8 # This is a 6x6x6 grid based on the primitive vectors nshiftk 1 # of the reciprocal space, repeated four times, shiftk # with different shifts: 0.5 0.5 0.5 enunit 1 diemac 4.0 tolwfr 1.0d-15 nbdbuf 2